R-(-)-5-(2-Amino-propyl)-2-methoxy-benzenesulfonamide structure

3D Mol Similar

R-(-)-5-(2-Amino-propyl)-2-methoxy-benzenesulfonamide

Iupac Name：5-[(2R)-2-aminopropyl]-2-methoxybenzenesulfonamide

CAS No.: 112101-81-2

Molecular Weight：244.31

Modify Date.: 2022-12-13 08:28

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1. Names and Identifiers

1.1 Name: R-(-)-5-(2-Amino-propyl)-2-methoxy-benzenesulfonamide
1.2 Synonyms: (2R)-2-amino-1-(4-methoxy-3-sulfamoylphenyl)propane (R)-(-)-5-(2-Aminopropyl)-2-methoxybenzenesulfomide (R)-(-)-5-(2-Aminopropyl)-2-methoxybenzenesulfonamide (R)-(-)-5-[2(Amino-2-methyl)ethyl]-2-methoxybenzenesulfonamide (R)-1-methyl-2-(3-aminosulfonyl-4-methoxyphenyl)ethylamine (R)-5-(2-Aminopropyl)-2-methoxybenzenesulfonamide 5-((2R)-2-AMINOPROPYL)-2-METHOXYBENZENESULFONAMIDE (INTERMEDIATE OF TAMSULOSIN) 5-[(2R)2-2Aminopropyl]-2-MethoxyBenzeneSulfonamide 5-[(2R)-2-Aminopropyl]-2-methoxybenzenesulfonamide 5-[(R)-(2-aminopropyl)]-2-methoxybenzene Aminopropyl)-2-methoxybenzene sulfonamide Benzenesulfonamide, 5-(2-aminopropyl)-2-methoxy-, (R)- Benzenesulfonamide, 5-[(2R)-2-aminopropyl]-2-methoxy- MFCD08704365 R-(-)-5-(2-Amino-propyl)-2-methoxy-benzenesulfonamide R-(-)-5-(2-Aminopropyl)-2-methoxybenzenesulfonamide R(-)-5-[(2-amino-2-methyl)ethyl]-2-methoxy benzenesulfonamide R-(-)-5-[2(2-AMINO-2-METHYL)ETHYL]-2- METHORY BENZENE SULFONAMIDE R-(-)-5-[2(2-AMINO-2-METHYL)ETHYL]-2-METHORY BENZENE SULFONAMIDE R-(-)-5-2(2-AMinopropyl)-2-MethoxybenzenesulfonaMide

1.3 CAS No.: 112101-81-2

1.4 CID: 10060387

1.5 EINECS(EC#): 601-159-4

1.6 Molecular Formula: C10H16N2O3S (isomer)

1.7 Inchi: InChI=1S/C10H16N2O3S/c1-7(11)5-8-3-4-9(15-2)10(6-8)16(12,13)14/h3-4,6-7H,5,11H2,1-2H3,(H2,12,13,14)/t7-/m1/s1

1.8 InChkey: IORITYIZDHJCGT-SSDOTTSWSA-N

1.9 Canonical Smiles: COC1=CC=C(C[C@@H](C)N)C=C1S(N)(=O)=O

1.10 Isomers Smiles: C[C@H](CC1=CC(=C(C=C1)OC)S(=O)(=O)N)N

2. Properties

2.1 Density: 1.247±0.06 g/cm3(Predicted)

2.1 Melting point: 166-167 °C

2.1 Boiling point: 445.5±55.0 °C(Predicted)

2.1 Refractive index: 1.543

2.1 Flash Point: 222.697°C

2.1 Precise Quality: 245.07200

2.1 PSA: 98.00000

2.1 logP: 2.04700

2.1 Appearance: White powder

2.2 pKa: 10.08±0.60(Predicted)

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H317 May cause an allergic skin reaction H318 Causes serious eye damage H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P273 Avoid release to the environment.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

4. Synthesis Route

112101-81-2Total: 19 Synthesis Route

123-11-5 469 Suppliers

112101-81-2 111 Suppliers

Literatures:
Tetrahedron Asymmetry, , vol. 18, # 4 p. 488 - 492
Yield: null

842130-16-9

112101-81-2 111 Suppliers

Literatures:
LEK PHARMACEUTICALS D.D. Patent: WO2005/63701 A1, 2005 ; Location in patent: Page/Page column 13 ;
Yield: ~86%

906338-31-6

112101-81-2 111 Suppliers

Literatures:
MEDICHEM, S.A. Patent: WO2007/4077 A2, 2007 ; Location in patent: Page/Page column 15; 19-20; 20-21 ;
Yield: ~85%

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5. Precursor and Product

precursor:

906338-31-6

112244-38-9

111004-04-7

842130-16-9

1210430-94-6

131029-02-2

123-11-5

1161025-56-4

957777-99-0

131029-01-1

116091-63-5

116091-64-6

937018-24-1

863666-27-7

937018-21-8

112101-74-3

944395-49-7

937018-23-0

View all

product :

106133-20-4

6. Computational chemical data

Molecular Weight: 244.31g/mol
Molecular Formula: C₁₀H₁₆N₂O₃S
Compound Is Canonicalized: True
XLogP3-AA: 0.2
Exact Mass: 244.08816355
Monoisotopic Mass: 244.08816355
Complexity: 313
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 104
Heavy Atom Count: 16
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBzMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQQAAADCzB2AYyB4BABAKAAiBCAHBCCBAgIAAIiJoGCIgMJiKEsRuAMCAk0BEIqAeQwKAOIAAAgAAAIABAAAEAAABAAAAAAAAAAA==

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Benzenesulfonamide,5-[(2R)-2-aminopropyl]-2-methoxy-